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Predicting minimum energy structure of a peptide via a modified potential smoothing kernel


Citation

Leong, Wah June and Abu Hassan, Malik (2008) Predicting minimum energy structure of a peptide via a modified potential smoothing kernel. Malaysian Journal of Mathematical Sciences, 2 (2). pp. 29-39. ISSN 1823-8343; ESSN: 2289-750X

Abstract / Synopsis

A global optimization approach is proposed for finding the global minimum energy configuration of a peptide. First, the original nonsmooth total potential energy function of a peptide, composed using the AMBER model, is transformed to a smoother function (shifted-impulsive transformation) via a procedure performed for each pair potential that constitute the total potential energy function. Then, the Potential Smoothing and Search (PSS) procedure is used to provide the global minimum. Based on this procedure global optimum solution is generated for a synthesis peptide named Compstatin.


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Additional Metadata

Item Type: Article
Divisions: Institute for Mathematical Research
Faculty of Science
Publisher: Institute for Mathematical Research, Universiti Putra Malaysia
Keywords: Global minimum energy; Peptide; AMBER model; Potential Smoothing and Search (PSS)
Depositing User: kmportal
Date Deposited: 09 Jun 2011 17:24
Last Modified: 04 Jun 2015 09:38
URI: http://psasir.upm.edu.my/id/eprint/12595
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